4-(4-Phenylpiperazin-1-yl)benzoic Acid - CAS 14960-85-1

Name: 4-(4-Phenylpiperazin-1-yl)benzoic Acid
Brand: BOC Sciences
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Catalog:	BB072715
Product Name:	4-(4-Phenylpiperazin-1-yl)benzoic Acid
CAS:	14960-85-1
Synonyms:	4-(4-Phenyl-1-piperazinyl)benzoic Acid

Technical Data

IUPAC Name:	4-(4-phenylpiperazin-1-yl)benzoic acid
Description:	4-(4-Phenylpiperazin-1-yl)benzoic acid is a useful reagent in the preparation and evaluation of novel 5-phenylthiophene derivatives as potential fungicidal of Candida albicans and antifungal reagents of fluconazole-resistant fungi.
Molecular Weight:	282.33
Molecular Formula:	C17H18N2O2
Canonical SMILES:	C1CN(CCN1C2=CC=CC=C2)C3=CC=C(C=C3)C(=O)O
InChI:	InChI=1S/C17H18N2O2/c20-17(21)14-6-8-16(9-7-14)19-12-10-18(11-13-19)15-4-2-1-3-5-15/h1-9H,10-13H2,(H,20,21)
InChI Key:	JMDGBTHIUYPSFA-UHFFFAOYSA-N
References:	Yin, W., et al. Eur. J. Med. Chem., 225, 113740 (2021).

Complexity:	339
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	282.136827821
Formal Charge:	0
Heavy Atom Count:	21
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	282.136827821
Rotatable Bond Count:	3
Topological Polar Surface Area:	43.8Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.2